2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate

C18H20FIN8O5S — CID 59708913

IUPAC2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate
SMILESN/C(=C\NCCOS(N)(=O)=O)Cn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C18H20FIN8O5S/c19-18-26-16(22)15-17(27-18)28(7-10(21)6-24-1-2-33-34(23,29)30)14(25-15)4-9-3-12-13(5-11(9)20)32-8-31-12/h3,5-6,24H,1-2,4,7-8,21H2,(H2,22,26,27)(H2,23,29,30)/b10-6-
InChIKeyRWZSZFDKUYAFCI-POHAHGRESA-N
MW606.38 g/mol
LogP0.08
Rot. Bonds9

About 2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate

2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate (PubChem CID 59708913) has the molecular formula C18H20FIN8O5S and a molecular weight of 606.38 g/mol. Its IUPAC name is 2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate.

Molecular Properties

Compound Name2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate
PubChem CID59708913
Molecular FormulaC18H20FIN8O5S
Molecular Weight606.38 g/mol
Exact Mass606.03
IUPAC Name2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate
SMILESN/C(=C\NCCOS(N)(=O)=O)Cn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C18H20FIN8O5S/c19-18-26-16(22)15-17(27-18)28(7-10(21)6-24-1-2-33-34(23,29)30)14(25-15)4-9-3-12-13(5-11(9)20)32-8-31-12/h3,5-6,24H,1-2,4,7-8,21H2,(H2,22,26,27)(H2,23,29,30)/b10-6-
InChIKeyRWZSZFDKUYAFCI-POHAHGRESA-N
XLogP0.08
TPSA195.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.38
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate?
The IUPAC name of 2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate (CID 59708913) is 2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate.
What is the SMILES notation for 2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate?
The canonical SMILES for 2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate is N/C(=C\NCCOS(N)(=O)=O)Cn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate?
The InChIKey is RWZSZFDKUYAFCI-POHAHGRESA-N. The full InChI is InChI=1S/C18H20FIN8O5S/c19-18-26-16(22)15-17(27-18)28(7-10(21)6-24-1-2-33-34(23,29)30)14(25-15)4-9-3-12-13(5-11(9)20)32-8-31-12/h3,5-6,24H,1-2,4,7-8,21H2,(H2,22,26,27)(H2,23,29,30)/b10-6-.
What are the key properties of 2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate?
2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate has a molecular weight of 606.38 g/mol, XLogP of 0.08, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate is sourced from PubChem (CID 59708913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).